Molecule card · MolClass #39145
3716099
3716099: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 3716099Mitochondrial Fusion · compound_name
- MolClass ID
- 39145
- InChIKey
- RMFPYINSBAONBA-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c2cc(n(CCC#N)n2)n3c4ccccc4(nc3C(F)(F)F)
- Standard InChI
- InChI=1S/C21H16F3N5O/c1-30-15-9-7-14(8-10-15)17-13-19(28(27-17)12-4-11-25)29-18-6-3-2-5-16(18)26-20(29)21(22,23)24/h2-3,5-10,13H,4,12H2,1H3
- Stored Murcko scaffold
- n1cn(-c2cc(n[nH]2)-c3ccccc3)c4ccccc14
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 411.381 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.613
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 3716099